Title: Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides


Citation
Mutter ST, Platts JA (2017). Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides. Cardiff University. https://doi.org/10.17035/d.2017.0033336918



Access Rights: Data can be made freely available subject to attribution

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Cardiff University Dataset Creators


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2017

Coverage start date: 01/01/2017

Coverage end date: 31/03/2017

Data format: .par .xyz

Software Required: DommiMOE for .par files
DL_POLY and/or VMD for trajectory input/output
Molecular viewer (Molden, Mercury, Avogadro etc) for coordinates

Estimated total storage size of dataset: Less than 1 gigabyte

Number of Files In Dataset: 25

DOI : 10.17035/d.2017.0033336918

DOI URL: http://doi.org/10.17035/d.2017.0033336918


Description

Ligand Field Molecular Mechanics (LFMM) parameters are developed for Cu(II) bound to models of amyloid-beta peptide, and used to describe larger systems. Data available includes LFMM parameters, DL_POLY (Daresbury Molecular Simulation Package) input and output files, and coordinates of snapshots from molecular dynamics trajectory (atomic coordinates, parameters and technical details allowing DL_POLY simulation of these systems).

Research results based upon these data are published at http://doi.org/10.1080/07391102.2017.1313780


Related Projects

Last updated on 2022-29-04 at 14:41